Multiwfn forum

nico

Member

Registered: 2020-05-27

Posts: 8

Unexpected Behavior when generating orbcomp.txt

Hello!

I've noticed an inconsistency when generating the orbcomp.txt: The orbital composition analysis is different when first performing a population analysis.

Steps to reproduce:
a)
> Multiwfn co.molden.input # molden file generated with orca
> 8 # Orbital composition analysis
> 8 # Calculate atom and fragment contributions by Hirshfeld method
> 1 # Use build-in sphericalized atomic densities in free-states (recommended)
> -4 # Export composition of every atom in every orbital to orbcomp.txt

orbcomp.txt contains all orbtals

b)
> Multiwfn co.molden.input # molden file generated with orca
> 7 # Population analysis and atomic charges
> 1 # Hirshfeld atom population
> 1 # Use build-in sphericalized atomic densities in free-states (more convenient)
> n # If output atoms with charges to freq.molden.chg in current folder
> 0 # return to main menu
> 8 # Orbital composition analysis
> 8 # Calculate atom and fragment contributions by Hirshfeld method
> 1 # Use build-in sphericalized atomic densities in free-states (recommended)
> -4 # Export composition of every atom in every orbital to orbcomp.txt

orbcomp.txt contains only first 16 orbitals (for carbon monoxide, which has 14 occupied)

Best,
Nico

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,768

Website

Re: Unexpected Behavior when generating orbcomp.txt

Dear nico,

This is because during calculation of Hirshfeld charge (or ADCH, CM5, Hirshfeld-I charges), Multiwfn automatically removes all orbitals higher than LUMO+10 to reduce cost of computing electron density. You can set "idelvirorb" in settings.ini to 0 to disable this treatment.

Best regards,

Tian

nico

Member

Registered: 2020-05-27

Posts: 8

Re: Unexpected Behavior when generating orbcomp.txt

Ah I see!
It becomes clear when "printing information about all orbital"
Thanks!